3-methyl-5-[(4-methyl-6-oxopyridazin-1-yl)methyl]furan-2-carboxylic acid

C12H12N2O4 — CID 106548449

IUPAC3-methyl-5-[(4-methyl-6-oxopyridazin-1-yl)methyl]furan-2-carboxylic acid
SMILESCc1cnn(Cc2cc(C)c(C(=O)O)o2)c(=O)c1
InChIInChI=1S/C12H12N2O4/c1-7-3-10(15)14(13-5-7)6-9-4-8(2)11(18-9)12(16)17/h3-5H,6H2,1-2H3,(H,16,17)
InChIKeyORXTWUIHUBIBIK-UHFFFAOYSA-N
MW248.24 g/mol
LogP1.20
Rot. Bonds3

About 3-methyl-5-[(4-methyl-6-oxopyridazin-1-yl)methyl]furan-2-carboxylic acid

3-methyl-5-[(4-methyl-6-oxopyridazin-1-yl)methyl]furan-2-carboxylic acid (PubChem CID 106548449) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 3-methyl-5-[(4-methyl-6-oxopyridazin-1-yl)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[(4-methyl-6-oxopyridazin-1-yl)methyl]furan-2-carboxylic acid
PubChem CID106548449
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name3-methyl-5-[(4-methyl-6-oxopyridazin-1-yl)methyl]furan-2-carboxylic acid
SMILESCc1cnn(Cc2cc(C)c(C(=O)O)o2)c(=O)c1
InChIInChI=1S/C12H12N2O4/c1-7-3-10(15)14(13-5-7)6-9-4-8(2)11(18-9)12(16)17/h3-5H,6H2,1-2H3,(H,16,17)
InChIKeyORXTWUIHUBIBIK-UHFFFAOYSA-N
XLogP1.20
TPSA85.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(4-methyl-6-oxopyridazin-1-yl)methyl]furan-2-carboxylic acid?
The IUPAC name of 3-methyl-5-[(4-methyl-6-oxopyridazin-1-yl)methyl]furan-2-carboxylic acid (CID 106548449) is 3-methyl-5-[(4-methyl-6-oxopyridazin-1-yl)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[(4-methyl-6-oxopyridazin-1-yl)methyl]furan-2-carboxylic acid?
The canonical SMILES for 3-methyl-5-[(4-methyl-6-oxopyridazin-1-yl)methyl]furan-2-carboxylic acid is Cc1cnn(Cc2cc(C)c(C(=O)O)o2)c(=O)c1.
What is the InChIKey of 3-methyl-5-[(4-methyl-6-oxopyridazin-1-yl)methyl]furan-2-carboxylic acid?
The InChIKey is ORXTWUIHUBIBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-7-3-10(15)14(13-5-7)6-9-4-8(2)11(18-9)12(16)17/h3-5H,6H2,1-2H3,(H,16,17).
What are the key properties of 3-methyl-5-[(4-methyl-6-oxopyridazin-1-yl)methyl]furan-2-carboxylic acid?
3-methyl-5-[(4-methyl-6-oxopyridazin-1-yl)methyl]furan-2-carboxylic acid has a molecular weight of 248.24 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(4-methyl-6-oxopyridazin-1-yl)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 106548449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).